methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate

C14H12F3NO4 — CID 15012329

IUPACmethyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
SMILESC#CC(NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H12F3NO4/c1-3-13(11(19)21-2,14(15,16)17)18-12(20)22-9-10-7-5-4-6-8-10/h1,4-8H,9H2,2H3,(H,18,20)
InChIKeyFWZVGAVQBUZNOJ-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate

methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate (PubChem CID 15012329) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
PubChem CID15012329
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
SMILESC#CC(NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H12F3NO4/c1-3-13(11(19)21-2,14(15,16)17)18-12(20)22-9-10-7-5-4-6-8-10/h1,4-8H,9H2,2H3,(H,18,20)
InChIKeyFWZVGAVQBUZNOJ-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate (CID 15012329) is methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate is C#CC(NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
The InChIKey is FWZVGAVQBUZNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-3-13(11(19)21-2,14(15,16)17)18-12(20)22-9-10-7-5-4-6-8-10/h1,4-8H,9H2,2H3,(H,18,20).
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate?
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate has a molecular weight of 315.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate is sourced from PubChem (CID 15012329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).